NPASS drugs

Drug Information

Drug ID:	NPD2266
Drug Name:	Gemcabene
Molecular Formula:	C16H30O5
Canonical SMILES:	OC(=O)C(CCCCOCCCCC(C(=O)O)(C)C)(C)C
Standard InCHI:	InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
Standard InCHIKey:	SDMBRCRVFFHJKR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2266

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	251
0.1-0.2	3465
0.2-0.3	12936
0.3-0.4	6091
0.4-0.5	6567
0.5-0.6	1395
0.6-0.7	164
0.7-0.8	21
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7917	NPC308301
Intermediate Similarity	0.7778	NPC81263
Intermediate Similarity	0.7755	NPC249754
Intermediate Similarity	0.75	NPC80396
Intermediate Similarity	0.75	NPC154642
Intermediate Similarity	0.7447	NPC325452
Intermediate Similarity	0.7447	NPC248763
Intermediate Similarity	0.7333	NPC14608
Intermediate Similarity	0.7333	NPC252843
Intermediate Similarity	0.7292	NPC325102

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Drug Structure

NPD2266 OpenBabel08211701392D 23 22 0 0 0 0 0 0 0 0999 V2000 -6.0622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 -7.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 -9.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -9.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB05123
ChEMBL	CHEMBL2110686
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	183293-82-5

Drug Properties

Molecular Weight	302.21
ALogP	0.1907
MLogP	2.67
XLogP	2.236
HDA	5
HBD	2
Rotatable Bonds	18
TPSA	83.83
RO5 Violation	1